2-(phenoxymethyl)-1-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 117648
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: n1(c(nc2c1cccc2)COc1ccccc1)CC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Cn1c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c1-2-6-17(7-3-1)24-15-20-22-18-8-4-5-9-19(18)23(20)14-16-10-12-21-13-11-16/h1-9,16,21H,10-15H2
• InChIKey: YJECNQYLYIAXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-1-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(phenoxymethyl)-1-(piperidin-4-ylmethyl)-1,3-benzodiazole
• Synonyms: 2-(Phenoxymethyl)-1-(piperidin-4-ylmethyl)-1H-benzimidazole dihydrochloride

Database IDs

• PubChem SID: 162107187
• PubChem CID: 45496642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.052178413
• LogD (pH = 7.4): 0.4547681
• Log P: 3.2275074
• Molar Refractivity: 95.2424 cm^3
• Polarizability: 38.580196 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.884

Product Information

• Purity: 95+%
• Salt Data: 2 HCl